tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

C22H44N6O2 — CID 111729069

IUPACtert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H44N6O2/c1-6-23-20(24-11-8-9-12-27-16-14-26(7-2)15-17-27)28-13-10-19(18-28)25-21(29)30-22(3,4)5/h19H,6-18H2,1-5H3,(H,23,24)(H,25,29)
InChIKeyNGSQQVBABZRNLW-UHFFFAOYSA-N
MW424.63 g/mol
LogP1.97
Rot. Bonds8

About tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111729069) has the molecular formula C22H44N6O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111729069
Molecular FormulaC22H44N6O2
Molecular Weight424.63 g/mol
Exact Mass424.35
IUPAC Nametert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESCCN/C(=N\CCCCN1CCN(CC)CC1)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H44N6O2/c1-6-23-20(24-11-8-9-12-27-16-14-26(7-2)15-17-27)28-13-10-19(18-28)25-21(29)30-22(3,4)5/h19H,6-18H2,1-5H3,(H,23,24)(H,25,29)
InChIKeyNGSQQVBABZRNLW-UHFFFAOYSA-N
XLogP1.97
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729409
tert-butyl N-[1-[N-ethyl-N'-(4-methylpentyl)carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730263
tert-butyl N-[1-[N-ethyl-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728979
ethyl 4-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]butanoate
CID 111729715
tert-butyl N-[1-[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111728997
tert-butyl N-[1-[N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730529
tert-butyl N-[1-(N-ethyl-N'-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729672
tert-butyl N-[1-[N-ethyl-N'-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730473
tert-butyl N-[2-[[ethylamino-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111729372
tert-butyl N-[1-[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730010
tert-butyl N-[1-[N'-[2-[butan-2-yl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730217
tert-butyl N-[1-[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111728964

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111729069) is tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is CCN/C(=N\CCCCN1CCN(CC)CC1)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is NGSQQVBABZRNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N6O2/c1-6-23-20(24-11-8-9-12-27-16-14-26(7-2)15-17-27)28-13-10-19(18-28)25-21(29)30-22(3,4)5/h19H,6-18H2,1-5H3,(H,23,24)(H,25,29).
What are the key properties of tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 424.63 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]carbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111729069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).